4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile

C14H20N2O2 — CID 103922135

IUPAC4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
SMILESCOCC(O)CCNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2/c1-11(16-8-7-14(17)10-18-2)13-5-3-12(9-15)4-6-13/h3-6,11,14,16-17H,7-8,10H2,1-2H3
InChIKeyALDLPZXWLLWNPL-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.61
Rot. Bonds7

About 4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile

4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile (PubChem CID 103922135) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
PubChem CID103922135
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
SMILESCOCC(O)CCNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2/c1-11(16-8-7-14(17)10-18-2)13-5-3-12(9-15)4-6-13/h3-6,11,14,16-17H,7-8,10H2,1-2H3
InChIKeyALDLPZXWLLWNPL-UHFFFAOYSA-N
XLogP1.61
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]butan-2-ol
CID 103906000
3-[1-(4-cyanophenyl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 115905492
4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
CID 43590856
2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
CID 83209725
4-[1-(5-methylhexylamino)ethyl]benzonitrile
CID 79040522
4-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzonitrile
CID 55097943
2-chloro-6-[(3-hydroxy-4-methoxybutyl)amino]pyridine-4-carbonitrile
CID 106248382
4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile
CID 124600611
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
CID 61490433
5-cyano-N-(3-hydroxy-4-methoxybutyl)pyridine-2-carboxamide
CID 103877415
2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate
CID 174681096
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 60760036

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile (CID 103922135) is 4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile is COCC(O)CCNC(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile?
The InChIKey is ALDLPZXWLLWNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(16-8-7-14(17)10-18-2)13-5-3-12(9-15)4-6-13/h3-6,11,14,16-17H,7-8,10H2,1-2H3.
What are the key properties of 4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile?
4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 103922135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).